(3R,8R)-25-fluoro-14-methoxy-6-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione

C35H36FN5O7 — CID 169410774

About (3R,8R)-25-fluoro-14-methoxy-6-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione

(3R,8R)-25-fluoro-14-methoxy-6-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione (PubChem CID 169410774) has the molecular formula C35H36FN5O7 and a molecular weight of 657.70 g/mol. Its IUPAC name is (3R,8R)-25-fluoro-14-methoxy-6-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione.

Molecular Properties

• Compound Name: (3R,8R)-25-fluoro-14-methoxy-6-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
• PubChem CID: 169410774
• Molecular Formula: C35H36FN5O7
• Molecular Weight: 657.70 g/mol
• Exact Mass: 657.26
• IUPAC Name: (3R,8R)-25-fluoro-14-methoxy-6-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
• SMILES: COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)CCn3cnc4ccccc4c3=O)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
• InChI: InChI=1S/C35H36FN5O7/c1-46-30-8-6-22-7-9-32(42)37-18-23-14-24(36)17-25(15-23)48-29-10-12-40(19-28(29)39-33(43)20-47-31(30)16-22)34(44)11-13-41-21-38-27-5-3-2-4-26(27)35(41)45/h2-6,8,14-17,21,28-29H,7,9-13,18-20H2,1H3,(H,37,42)(H,39,43)/t28-,29-/m1/s1
• InChIKey: DAKHIFNBXDMLGA-FQLXRVMXSA-N
• XLogP: 2.74
• TPSA: 141.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.70
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-25-fluoro-14-methoxy-6-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?

The IUPAC name of (3R,8R)-25-fluoro-14-methoxy-6-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione (CID 169410774) is (3R,8R)-25-fluoro-14-methoxy-6-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione.

What is the SMILES notation for (3R,8R)-25-fluoro-14-methoxy-6-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?

The canonical SMILES for (3R,8R)-25-fluoro-14-methoxy-6-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione is COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)CCn3cnc4ccccc4c3=O)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.

What is the InChIKey of (3R,8R)-25-fluoro-14-methoxy-6-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?

The InChIKey is DAKHIFNBXDMLGA-FQLXRVMXSA-N. The full InChI is InChI=1S/C35H36FN5O7/c1-46-30-8-6-22-7-9-32(42)37-18-23-14-24(36)17-25(15-23)48-29-10-12-40(19-28(29)39-33(43)20-47-31(30)16-22)34(44)11-13-41-21-38-27-5-3-2-4-26(27)35(41)45/h2-6,8,14-17,21,28-29H,7,9-13,18-20H2,1H3,(H,37,42)(H,39,43)/t28-,29-/m1/s1.

What are the key properties of (3R,8R)-25-fluoro-14-methoxy-6-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?

(3R,8R)-25-fluoro-14-methoxy-6-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione has a molecular weight of 657.70 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R)-25-fluoro-14-methoxy-6-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione is sourced from PubChem (CID 169410774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).